GENERAL INFO

Title: TS2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/54331
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sharma, Akhilesh Kumar
Formula: C55H64F6IO14PRh2
Calculation type: Geometry optimization TS
Method(s): RB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -4361.23649634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3761 -13.8543 4.2009 14.4821

Quadrupole moment

XX YY ZZ XY XZ YZ
-478.3235 -514.7718 -467.9247 83.5645 -24.4551 58.4088

JOB |

Energies

Energy Value Units
SCF Done: -4361.23649634 Eh
Zero-point correction 1.128037 Eh
Thermal correction to Energy 1.208720 Eh
Thermal correction to Enthalpy 1.209664 Eh
Thermal correction to Gibbs Free Energy 1.012292 Eh
Sum of electronic and zero-point Energies -4360.108459 Eh
Sum of electronic and thermal Energies -4360.027776 Eh
Sum of electronic and thermal Enthalpies -4360.026832 Eh
Sum of electronic and thermal Free Energies -4360.224205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3761 -13.8543 4.2009 14.4821

Quadrupole moment

XX YY ZZ XY XZ YZ
-478.3235 -514.7717 -467.9248 83.5645 -24.4551 58.4088

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